GENERAL INFO

Title: 000220779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -565.031403734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2393 -7.1600 -0.0827 10.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1134 -75.8026 -70.2048 5.2655 -0.9276 0.8894

JOB |

Energies

Energy Value Units
SCF Done: -565.031384507 Eh
Zero-point correction 0.149635 Eh
Thermal correction to Energy 0.160725 Eh
Thermal correction to Enthalpy 0.161669 Eh
Thermal correction to Gibbs Free Energy 0.112615 Eh
Sum of electronic and zero-point Energies -564.881750 Eh
Sum of electronic and thermal Energies -564.870660 Eh
Sum of electronic and thermal Enthalpies -564.869716 Eh
Sum of electronic and thermal Free Energies -564.918770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8952 -7.4919 -0.0971 10.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2101 -75.5538 -70.1942 5.9738 -0.9040 0.8976

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